4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide

C44H48N5O2S+ — CID 153346814

IUPAC4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide
SMILESC=C.C=CC(=O)N/C(=N\c1ccc(-c2ccc(OC)cc2)cn1)c1ccccc1C.CCCN(C)c1ccc(-c2sc3cc(C)ccc3[n+]2C)cc1
InChIInChI=1S/C23H21N3O2.C19H23N2S.C2H4/c1-4-22(27)26-23(20-8-6-5-7-16(20)2)25-21-14-11-18(15-24-21)17-9-12-19(28-3)13-10-17;1-5-12-20(3)16-9-7-15(8-10-16)19-21(4)17-11-6-14(2)13-18(17)22-19;1-2/h4-15H,1H2,2-3H3,(H,24,25,26,27);6-11,13H,5,12H2,1-4H3;1-2H2/q;+1;
InChIKeyDPBKPLFBMDBTTE-UHFFFAOYSA-N
MW710.97 g/mol
LogP9.80
Rot. Bonds9

About 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide

4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide (PubChem CID 153346814) has the molecular formula C44H48N5O2S+ and a molecular weight of 710.97 g/mol. Its IUPAC name is 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide.

Molecular Properties

Compound Name4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide
PubChem CID153346814
Molecular FormulaC44H48N5O2S+
Molecular Weight710.97 g/mol
Exact Mass710.35
IUPAC Name4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide
SMILESC=C.C=CC(=O)N/C(=N\c1ccc(-c2ccc(OC)cc2)cn1)c1ccccc1C.CCCN(C)c1ccc(-c2sc3cc(C)ccc3[n+]2C)cc1
InChIInChI=1S/C23H21N3O2.C19H23N2S.C2H4/c1-4-22(27)26-23(20-8-6-5-7-16(20)2)25-21-14-11-18(15-24-21)17-9-12-19(28-3)13-10-17;1-5-12-20(3)16-9-7-15(8-10-16)19-21(4)17-11-6-14(2)13-18(17)22-19;1-2/h4-15H,1H2,2-3H3,(H,24,25,26,27);6-11,13H,5,12H2,1-4H3;1-2H2/q;+1;
InChIKeyDPBKPLFBMDBTTE-UHFFFAOYSA-N
XLogP9.80
TPSA70.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
bis[4-(dimethylamino)phenyl]methylideneazanium;2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;N,4-dimethyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 172951650
N,4-dimethyl-N-propylaniline
CID 14671247
[2-[4-(4-methoxyphenyl)phenoxy]-5-methylphenyl]-[4-(4-phenoxyphenoxy)phenyl]methanone
CID 58858848
2-N-(4-methoxyphenyl)-6-N-methyl-4-N-(4-methylphenyl)-2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine
CID 59685810
2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium
CID 7731914
N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 7510713
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512619
4-methoxy-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983958
N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline
CID 58659886
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
2-iodo-N-[3-(4-methoxy-N-methylanilino)propyl]-4-methylbenzamide
CID 100527983

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide?
The IUPAC name of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide (CID 153346814) is 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide.
What is the SMILES notation for 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide?
The canonical SMILES for 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide is C=C.C=CC(=O)N/C(=N\c1ccc(-c2ccc(OC)cc2)cn1)c1ccccc1C.CCCN(C)c1ccc(-c2sc3cc(C)ccc3[n+]2C)cc1.
What is the InChIKey of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide?
The InChIKey is DPBKPLFBMDBTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2.C19H23N2S.C2H4/c1-4-22(27)26-23(20-8-6-5-7-16(20)2)25-21-14-11-18(15-24-21)17-9-12-19(28-3)13-10-17;1-5-12-20(3)16-9-7-15(8-10-16)19-21(4)17-11-6-14(2)13-18(17)22-19;1-2/h4-15H,1H2,2-3H3,(H,24,25,26,27);6-11,13H,5,12H2,1-4H3;1-2H2/q;+1;.
What are the key properties of 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide?
4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide has a molecular weight of 710.97 g/mol, XLogP of 9.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N-methyl-N-propylaniline;ethene;N-[N-[5-(4-methoxyphenyl)-2-pyridinyl]-C-(2-methylphenyl)carbonimidoyl]prop-2-enamide is sourced from PubChem (CID 153346814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).